/GSH GSH-H_cc_163_OptFreq

Title:	/GSH GSH-H_cc_163_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303344
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_163_OptFreq
N	-1.334178	-0.777036	-2.635688
H	-1.224230	-1.196059	-3.547947
C	-1.346919	0.671299	-2.603088
H	-1.875074	1.034650	-3.486085
C	0.071544	1.230452	-2.628894
O	1.022572	0.611328	-3.023968
C	-0.951399	-1.594854	-1.639648
C	-0.950873	-1.105593	-0.182483
O	-0.617101	-2.757493	-1.894669
N	-0.021856	-0.015124	0.038798
H	-0.641178	-1.978565	0.389290
C	-2.350293	-0.740127	0.322322
H	-0.384726	0.922014	0.131085
H	-2.272954	-0.522584	1.388397
H	-2.748456	0.152186	-0.157703
O	0.108708	2.475068	-2.158534
H	1.028881	2.777392	-2.151673
H	-1.885174	1.057331	-1.742923
S	-3.530753	-2.097006	0.177447
H	-3.735445	-1.998143	-1.141391
C	1.352228	-0.075069	0.073401
O	2.015056	0.935416	0.134313
C	2.004271	-1.448550	0.018501
H	2.858137	-1.406421	0.695452
H	1.322949	-2.214732	0.391923
C	2.479053	-1.759541	-1.407878
H	3.368124	-1.170661	-1.631594
H	1.732581	-1.477343	-2.149089
C	2.835654	-3.230317	-1.619456
H	3.162322	-3.372132	-2.649374
N	1.631050	-4.113907	-1.404635
H	1.630709	-4.476101	-0.450910
H	0.727984	-3.589514	-1.569239
C	3.992943	-3.647823	-0.717938
O	5.080016	-3.169858	-0.809812
O	3.629634	-4.577148	0.190575
H	4.396604	-4.787388	0.742631
H	1.650582	-4.921627	-2.024074

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.448758
N1	C7	1.344411
N1	H2	1.009894
C3	C5	1.524912
C3	H4	1.091172
C3	H18	1.085644
C5	O16	1.331048
C5	O6	1.201604
C7	C8	1.537110
C7	O9	1.236333
C8	C12	1.531917
C8	N10	1.449538
C8	H11	1.088538
N10	C21	1.375826
N10	H13	1.009168
C12	S19	1.804327
C12	H14	1.090790
C12	H15	1.088660
O16	H17	0.968589
S19	H20	1.338285
C21	C23	1.521389
C21	O22	1.210013
C23	C26	1.535152
C23	H25	1.091182
C23	H24	1.090470
C26	C29	1.528107
C26	H27	1.089622
C26	H28	1.089151
C29	C34	1.525242
C29	N31	1.509288
C29	H30	1.089750
N31	H33	1.057171
N31	H32	1.020184
N31	H38	1.018085
C34	O36	1.349457
C34	O35	1.191058
O36	H37	0.968096

Total SCF energy

	Value	Units
Total Energy	-1406.22217342	Eh
Nuclear Repulsion	1910.60080615	Eh
Electronic Energy	-3316.82297957	Eh
One Electron Energy	-5704.10963868	Eh
Two Electron Energy	2387.28665911	Eh
Potential Energy	-2806.86338733	Eh
Kinetic Energy	1400.64121391	Eh
Virial Ratio	2.00398457
Dispersion correction	-0.083959289	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.04512	1.81407	-0.23104
y	-3.12620	0.71808	-2.40812
z	-0.58849	-0.05943	-0.64793
μ [Debye]			6.36578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22217342	Eh
Final Single Point Energy	-1406.31193757
Nuclear Repulsion	1910.60080615	Eh
Zero point vibrational energy	0.31070866	Eh
Dispersion correction	-0.083959289	Eh


Total enthalpy	-1405.97698982	Eh
Final Gibbs free energy	-1406.04268353	Eh

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